[2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate

C31H30ClN3O4 — CID 90722650

About [2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate

[2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate (PubChem CID 90722650) has the molecular formula C31H30ClN3O4 and a molecular weight of 544.05 g/mol. Its IUPAC name is [2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate
• PubChem CID: 90722650
• Molecular Formula: C31H30ClN3O4
• Molecular Weight: 544.05 g/mol
• Exact Mass: 543.19
• IUPAC Name: [2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OC1(c2ccc(-c3nc4ccnc(Cl)c4cc3-c3ccccc3)cc2)CC2(C1)OCCO2
• InChI: InChI=1S/C31H30ClN3O4/c1-29(2,3)35-28(36)39-30(18-31(19-30)37-15-16-38-31)22-11-9-21(10-12-22)26-23(20-7-5-4-6-8-20)17-24-25(34-26)13-14-33-27(24)32/h4-14,17H,15-16,18-19H2,1-3H3,(H,35,36)
• InChIKey: ORLXBHPLOKYLRI-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.05
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate?

The IUPAC name of [2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate (CID 90722650) is [2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate.

What is the SMILES notation for [2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate?

The canonical SMILES for [2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1(c2ccc(-c3nc4ccnc(Cl)c4cc3-c3ccccc3)cc2)CC2(C1)OCCO2.

What is the InChIKey of [2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate?

The InChIKey is ORLXBHPLOKYLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O4/c1-29(2,3)35-28(36)39-30(18-31(19-30)37-15-16-38-31)22-11-9-21(10-12-22)26-23(20-7-5-4-6-8-20)17-24-25(34-26)13-14-33-27(24)32/h4-14,17H,15-16,18-19H2,1-3H3,(H,35,36).

What are the key properties of [2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate?

[2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate has a molecular weight of 544.05 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-5,8-dioxaspiro[3.4]octan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 90722650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).